Betanin
precursor
Showing entry for Betanin
Identification
- PhytoHub ID
- PHUB000405
- Name
- Betanin
- Synonyms
- betanidin 5-O-beta-glucoside
- CAS Number
- 7659-95-2
- Average Mass
- 550.473
- Monoisotopic Mass
- 550.143488905
- Chemical Formula
- C24H26N2O13
- IUPAC Name
- Not Available
- InChI Key
- DHHFDKNIEVKVKS-FMOSSLLZSA-N
- InChI Identifier
InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14-,17+,18+,19-,20+,24+/m0/s1
- SMILES
OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)\[N+](=C\C=C2/C[C@H](NC(=C2)C(O)=O)C(O)=O)[C@@H](C3)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 5.00e-01 g/l
- LogS (ALOGPS)
- -3.08
- LogP (ALOGPS)
- 0.21
- Hydrogen Acceptors
- 14
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 7
- Polar Surface Area
- 249.37999999999994
- Refractivity
- 149.70580000000004
- Polarizability
- 53.111732984461504
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.648395365880728
- pKa (strongest acidic)
- 1.4554041652914256
Taxonomy
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Betalains
Spectra
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Prickly pear | Fruit, Tropical fruits | Publications | Show | |
| Swiss chard | Vegetables, Leaf vegetables | Publications | Show |
Metabolism
No metabolism information available
Betanin